MMsINC Database Search


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MMsINC code: MMs00667278

Type: Neutral
Formula: C₁₄H₁₁ClINO₂

SMILES:

Ic1cc(NC(=O)c2cc(Cl)ccc2OC)ccc1

InChI:

InChI=1/C14H11ClINO2/c1-19-13-6-5-9(15)7-12(13)14(18)17-11-4-2-3-10(16)8-11/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1815 kcal/mol

Physical Properties
Molecular Weight: 387.604 g/mol	logS: -5.13106	SlogP: 4.2055	Reactive groups: 0

Topological Properties
Globularity: 0.0275844	Sterimol/B1: 2.31343	Sterimol/B2: 2.89286	Sterimol/B3: 4.18215
Sterimol/B4: 8.59754	Sterimol/L: 13.9684

Surface and Volume Properties
Accessible surface: 530.523	Positive charged surface: 239.377	Negative charged surface: 291.146	Volume: 273.25
Hydrophobic surface: 494.628	Hydrophilic surface: 35.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.